#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320024
loop_
_publ_author_name
'Markus Tesmer'
'Mouhai Shu'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Sulfur-Rich Zinc Chemistry: New Tris(thioimidazolyl)hydroborate Ligands
 and Their Zinc Complex Chemistry Related to the Structure and Function of
 Alcohol Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4022
_journal_page_last               4029
_journal_paper_doi               10.1021/ic0101275
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C45 H72 B2 Cl6 N12 S6 Zn'
_chemical_formula_weight         1273.20
_chemical_name_systematic        Bis[Tris(tert-butyl-thioimidazolyl)borato]zinc
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.540(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.017(5)
_cell_length_b                   11.3874(14)
_cell_length_c                   29.230(4)
_cell_measurement_temperature    298(2)
_cell_volume                     12473(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.459
_diffrn_measured_fraction_theta_max 0.459
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54224
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         14978
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                8855
_reflns_number_total             14978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0101275_4.cif
_cod_data_source_block           mt7(complex4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.126037(9) 0.33283(3) 0.128534(12) 0.02660(9) Uani 1 d . . .
S1 S -0.03638(2) 0.28346(7) 0.14027(3) 0.03072(18) Uani 1 d . . .
S2 S 0.11524(2) 0.16131(7) 0.16729(3) 0.02960(17) Uani 1 d . . .
S3 S 0.10487(2) 0.50677(7) 0.15691(3) 0.03215(18) Uani 1 d . . .
S4 S 0.103734(19) 0.30445(7) 0.04326(3) 0.02902(17) Uani 1 d . . .
S5 S 0.18347(2) 0.42223(7) 0.16020(3) 0.0365(2) Uani 1 d . . .
S6 S 0.23783(2) 0.04573(7) 0.04578(3) 0.0361(2) Uani 1 d . . .
B1 B 0.04249(9) 0.3136(3) 0.12088(12) 0.0263(7) Uani 1 d . . .
H1 H 0.0609 0.2972 0.1068 0.032 Uiso 1 calc R . .
B2 B 0.18320(9) 0.1904(3) 0.09647(11) 0.0246(7) Uani 1 d . . .
H2 H 0.1638 0.1986 0.1094 0.030 Uiso 1 calc R . .
N1 N 0.00992(6) 0.2365(2) 0.09288(8) 0.0264(5) Uani 1 d . . .
N2 N -0.03770(7) 0.1223(2) 0.06869(9) 0.0293(6) Uani 1 d . . .
N3 N 0.05926(6) 0.2856(2) 0.17632(8) 0.0251(5) Uani 1 d . . .
N4 N 0.09800(6) 0.2301(2) 0.24712(8) 0.0267(5) Uani 1 d . . .
N5 N 0.03440(6) 0.4468(2) 0.11406(9) 0.0287(6) Uani 1 d . . .
N6 N 0.04404(7) 0.6366(2) 0.11083(10) 0.0315(6) Uani 1 d . . .
N101 N 0.17381(6) 0.2738(2) 0.05164(8) 0.0240(5) Uani 1 d . . .
N102 N 0.14463(6) 0.3953(2) -0.00720(8) 0.0248(5) Uani 1 d . . .
N103 N 0.21725(6) 0.2332(2) 0.13732(8) 0.0250(5) Uani 1 d . . .
N104 N 0.25121(6) 0.3309(2) 0.20208(9) 0.0295(6) Uani 1 d . . .
N105 N 0.18495(6) 0.0579(2) 0.08518(8) 0.0257(5) Uani 1 d . . .
N106 N 0.19913(7) -0.1238(2) 0.07326(9) 0.0294(6) Uani 1 d . . .
C1 C -0.02122(8) 0.2113(3) 0.10047(10) 0.0265(6) Uani 1 d . . .
C2 C 0.01166(8) 0.1643(3) 0.05535(11) 0.0326(7) Uani 1 d . . .
H2A H 0.0299 0.1641 0.0425 0.039 Uiso 1 calc R . .
C3 C -0.01683(9) 0.0959(3) 0.04087(11) 0.0357(8) Uani 1 d . . .
H3A H -0.0220 0.0398 0.0163 0.043 Uiso 1 calc R . .
C4 C -0.07050(8) 0.0548(3) 0.06695(12) 0.0330(7) Uani 1 d . . .
C5 C -0.07725(10) -0.0421(3) 0.02834(13) 0.0466(9) Uani 1 d . . .
H5A H -0.0570 -0.0938 0.0370 0.070 Uiso 1 calc R . .
H5B H -0.0808 -0.0074 -0.0029 0.070 Uiso 1 calc R . .
H5C H -0.0981 -0.0859 0.0268 0.070 Uiso 1 calc R . .
C6 C -0.10294(8) 0.1362(3) 0.05187(12) 0.0370(8) Uani 1 d . . .
H6A H -0.1063 0.1692 0.0203 0.055 Uiso 1 calc R . .
H6B H -0.0991 0.1982 0.0754 0.055 Uiso 1 calc R . .
H6C H -0.1238 0.0923 0.0504 0.055 Uiso 1 calc R . .
C7 C -0.06340(9) -0.0016(3) 0.11709(12) 0.0415(8) Uani 1 d . . .
H7A H -0.0428 -0.0514 0.1250 0.062 Uiso 1 calc R . .
H7B H -0.0837 -0.0473 0.1163 0.062 Uiso 1 calc R . .
H7C H -0.0592 0.0588 0.1414 0.062 Uiso 1 calc R . .
C8 C 0.08997(8) 0.2257(3) 0.19794(10) 0.0252(6) Uani 1 d . . .
C9 C 0.04857(8) 0.3304(3) 0.21331(11) 0.0286(7) Uani 1 d . . .
H9A H 0.0285 0.3769 0.2088 0.034 Uiso 1 calc R . .
C10 C 0.07173(8) 0.2959(3) 0.25629(11) 0.0300(7) Uani 1 d . . .
H10A H 0.0706 0.3126 0.2868 0.036 Uiso 1 calc R . .
C11 C 0.12947(8) 0.1741(3) 0.28606(11) 0.0332(7) Uani 1 d . . .
C12 C 0.12702(10) 0.0415(3) 0.27911(13) 0.0472(9) Uani 1 d . . .
H12A H 0.1285 0.0220 0.2479 0.071 Uiso 1 calc R . .
H12B H 0.1047 0.0142 0.2805 0.071 Uiso 1 calc R . .
H12C H 0.1463 0.0047 0.3045 0.071 Uiso 1 calc R . .
C13 C 0.12772(9) 0.2038(4) 0.33625(11) 0.0495(10) Uani 1 d . . .
H13A H 0.1293 0.2873 0.3410 0.074 Uiso 1 calc R . .
H13B H 0.1472 0.1666 0.3612 0.074 Uiso 1 calc R . .
H13C H 0.1056 0.1761 0.3380 0.074 Uiso 1 calc R . .
C14 C 0.16400(8) 0.2244(4) 0.28301(13) 0.0462(9) Uani 1 d . . .
H14A H 0.1656 0.2054 0.2518 0.069 Uiso 1 calc R . .
H14B H 0.1840 0.1912 0.3085 0.069 Uiso 1 calc R . .
H14C H 0.1641 0.3081 0.2868 0.069 Uiso 1 calc R . .
C15 C 0.06006(8) 0.5306(3) 0.12646(11) 0.0282(7) Uani 1 d . . .
C16 C 0.00221(8) 0.5001(3) 0.08935(13) 0.0390(8) Uani 1 d . . .
H16A H -0.0197 0.4622 0.0764 0.047 Uiso 1 calc R . .
C17 C 0.00774(9) 0.6155(3) 0.08701(13) 0.0441(9) Uani 1 d . . .
H17A H -0.0096 0.6716 0.0721 0.053 Uiso 1 calc R . .
C18 C 0.06148(9) 0.7545(3) 0.11361(13) 0.0396(8) Uani 1 d . . .
C19 C 0.03244(10) 0.8480(3) 0.09559(16) 0.0522(10) Uani 1 d . . .
H19A H 0.0181 0.8324 0.0622 0.078 Uiso 1 calc R . .
H19B H 0.0433 0.9240 0.0979 0.078 Uiso 1 calc R . .
H19C H 0.0177 0.8463 0.1153 0.078 Uiso 1 calc R . .
C20 C 0.08420(12) 0.7832(3) 0.16662(15) 0.0659(13) Uani 1 d . . .
H20A H 0.1027 0.7255 0.1787 0.099 Uiso 1 calc R . .
H20B H 0.0694 0.7825 0.1863 0.099 Uiso 1 calc R . .
H20C H 0.0947 0.8595 0.1681 0.099 Uiso 1 calc R . .
C21 C 0.08309(10) 0.7521(3) 0.07993(16) 0.0576(11) Uani 1 d . . .
H21A H 0.0676 0.7345 0.0472 0.086 Uiso 1 calc R . .
H21B H 0.1013 0.6930 0.0909 0.086 Uiso 1 calc R . .
H21C H 0.0940 0.8274 0.0804 0.086 Uiso 1 calc R . .
C101 C 0.14160(7) 0.3242(2) 0.02861(10) 0.0240(6) Uani 1 d . . .
C102 C 0.19735(8) 0.3164(3) 0.03061(11) 0.0274(6) Uani 1 d . . .
H10B H 0.2214 0.2972 0.0400 0.033 Uiso 1 calc R . .
C103 C 0.17974(8) 0.3899(3) -0.00553(11) 0.0290(7) Uani 1 d . . .
H10C H 0.1893 0.4301 -0.0258 0.035 Uiso 1 calc R . .
C104 C 0.11522(8) 0.4650(3) -0.04399(10) 0.0309(7) Uani 1 d . . .
C105 C 0.13092(10) 0.5305(3) -0.07746(13) 0.0464(9) Uani 1 d . . .
H10D H 0.1405 0.4750 -0.0942 0.070 Uiso 1 calc R . .
H10E H 0.1496 0.5821 -0.0582 0.070 Uiso 1 calc R . .
H10F H 0.1125 0.5757 -0.1009 0.070 Uiso 1 calc R . .
C106 C 0.10023(9) 0.5540(3) -0.01738(12) 0.0397(8) Uani 1 d . . .
H10G H 0.1189 0.6058 0.0014 0.060 Uiso 1 calc R . .
H10H H 0.0906 0.5135 0.0040 0.060 Uiso 1 calc R . .
H10I H 0.0817 0.5988 -0.0408 0.060 Uiso 1 calc R . .
C107 C 0.08692(9) 0.3798(3) -0.07495(11) 0.0384(8) Uani 1 d . . .
H10J H 0.0975 0.3263 -0.0913 0.058 Uiso 1 calc R . .
H10K H 0.0682 0.4230 -0.0987 0.058 Uiso 1 calc R . .
H10L H 0.0772 0.3365 -0.0543 0.058 Uiso 1 calc R . .
C108 C 0.21804(8) 0.3259(3) 0.16703(10) 0.0279(6) Uani 1 d . . .
C109 C 0.25052(8) 0.1799(3) 0.15476(11) 0.0307(7) Uani 1 d . . .
H10M H 0.2574 0.1141 0.1414 0.037 Uiso 1 calc R . .
C110 C 0.27096(8) 0.2391(3) 0.19389(11) 0.0343(7) Uani 1 d . . .
H11A H 0.2945 0.2215 0.2125 0.041 Uiso 1 calc R . .
C111 C 0.26468(9) 0.4150(3) 0.24450(12) 0.0381(8) Uani 1 d . . .
C112 C 0.26037(10) 0.5409(3) 0.22584(13) 0.0497(10) Uani 1 d . . .
H11B H 0.2355 0.5570 0.2087 0.074 Uiso 1 calc R . .
H11C H 0.2734 0.5513 0.2041 0.074 Uiso 1 calc R . .
H11D H 0.2695 0.5939 0.2529 0.074 Uiso 1 calc R . .
C113 C 0.24402(11) 0.3926(3) 0.27869(13) 0.0484(9) Uani 1 d . . .
H11E H 0.2472 0.3123 0.2894 0.073 Uiso 1 calc R . .
H11F H 0.2191 0.4077 0.2617 0.073 Uiso 1 calc R . .
H11G H 0.2528 0.4437 0.3065 0.073 Uiso 1 calc R . .
C114 C 0.30419(10) 0.3902(4) 0.27158(14) 0.0623(12) Uani 1 d . . .
H11H H 0.3071 0.3105 0.2830 0.093 Uiso 1 calc R . .
H11I H 0.3131 0.4425 0.2989 0.093 Uiso 1 calc R . .
H11J H 0.3172 0.4021 0.2499 0.093 Uiso 1 calc R . .
C115 C 0.20698(8) -0.0082(3) 0.06862(10) 0.0274(6) Uani 1 d . . .
C116 C 0.16281(8) -0.0179(3) 0.09810(11) 0.0302(7) Uani 1 d . . .
H11K H 0.1449 0.0041 0.1099 0.036 Uiso 1 calc R . .
C117 C 0.17129(8) -0.1284(3) 0.09087(12) 0.0342(7) Uani 1 d . . .
H11L H 0.1604 -0.1961 0.0967 0.041 Uiso 1 calc R . .
C118 C 0.21654(9) -0.2306(3) 0.06136(12) 0.0362(8) Uani 1 d . . .
C119 C 0.20163(11) -0.3402(3) 0.07758(16) 0.0533(10) Uani 1 d . . .
H11M H 0.1765 -0.3458 0.0596 0.080 Uiso 1 calc R . .
H11N H 0.2056 -0.3350 0.1119 0.080 Uiso 1 calc R . .
H11O H 0.2134 -0.4086 0.0714 0.080 Uiso 1 calc R . .
C120 C 0.20773(9) -0.2346(3) 0.00607(12) 0.0471(9) Uani 1 d . . .
H12D H 0.2174 -0.1664 -0.0041 0.071 Uiso 1 calc R . .
H12E H 0.1823 -0.2359 -0.0101 0.071 Uiso 1 calc R . .
H12F H 0.2179 -0.3040 -0.0023 0.071 Uiso 1 calc R . .
C121 C 0.25626(9) -0.2261(3) 0.09035(12) 0.0417(8) Uani 1 d . . .
H12G H 0.2665 -0.1589 0.0804 0.062 Uiso 1 calc R . .
H12H H 0.2674 -0.2963 0.0844 0.062 Uiso 1 calc R . .
H12I H 0.2600 -0.2203 0.1246 0.062 Uiso 1 calc R . .
C43 C -0.19854(9) -0.1591(3) 0.07851(13) 0.0446(9) Uani 1 d D . .
H43A H -0.1990 -0.2355 0.0930 0.054 Uiso 1 calc R A 1
H43B H -0.2138 -0.1627 0.0444 0.054 Uiso 1 calc R A 1
Cl1 Cl -0.21532(3) -0.05231(9) 0.10883(4) 0.0557(3) Uani 1 d D . .
Cl2 Cl -0.15492(4) -0.1274(2) 0.08221(10) 0.0781(7) Uani 0.829(5) d PD B 1
Cl2A Cl -0.1541(2) -0.1754(10) 0.1058(5) 0.0781(7) Uani 0.171(5) d P B 2
C44 C 0.1101(3) 0.5903(6) 0.2897(2) 0.262(8) Uani 1 d D . .
H44A H 0.1005 0.5702 0.2553 0.315 Uiso 1 calc R . .
H44B H 0.0960 0.5518 0.3064 0.315 Uiso 1 calc R . .
Cl3 Cl 0.16307(9) 0.5454(2) 0.32016(12) 0.2104(15) Uani 1 d D . .
Cl4 Cl 0.11103(14) 0.7302(2) 0.29761(9) 0.313(3) Uani 1 d D . .
C45 C 0.0000 0.0927(5) 0.2500 0.0498(13) Uani 1 d S . .
Cl5 Cl 0.02703(3) 0.00502(11) 0.22709(5) 0.0803(4) Uani 1 d . . .
C46 C 0.0000 0.6996(11) 0.2500 0.269(11) Uani 1 d S . .
Cl7 Cl -0.00546(11) 0.6228(4) 0.20037(11) 0.297(2) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Zn1 S2 109.11(3) . . ?
S4 Zn1 S5 115.15(3) . . ?
S2 Zn1 S5 118.58(3) . . ?
S4 Zn1 S3 115.33(3) . . ?
S2 Zn1 S3 111.53(3) . . ?
S5 Zn1 S3 85.58(3) . . ?
C8 S2 Zn1 97.81(10) . . ?
C15 S3 Zn1 112.31(11) . . ?
C101 S4 Zn1 101.81(9) . . ?
C108 S5 Zn1 113.51(10) . . ?
N1 B1 N5 112.9(2) . . ?
N1 B1 N3 114.3(2) . . ?
N5 B1 N3 109.2(2) . . ?
N103 B2 N105 112.3(2) . . ?
N103 B2 N101 110.3(2) . . ?
N105 B2 N101 115.5(2) . . ?
C1 N1 C2 107.7(2) . . ?
C1 N1 B1 132.7(2) . . ?
C2 N1 B1 119.1(2) . . ?
C1 N2 C3 108.1(2) . . ?
C1 N2 C4 127.2(2) . . ?
C3 N2 C4 124.5(3) . . ?
C8 N3 C9 107.4(2) . . ?
C8 N3 B1 125.4(2) . . ?
C9 N3 B1 126.7(2) . . ?
C8 N4 C10 108.0(2) . . ?
C8 N4 C11 127.3(2) . . ?
C10 N4 C11 124.6(2) . . ?
C15 N5 C16 108.2(3) . . ?
C15 N5 B1 123.4(2) . . ?
C16 N5 B1 127.8(3) . . ?
C15 N6 C17 107.4(3) . . ?
C15 N6 C18 128.0(3) . . ?
C17 N6 C18 124.4(3) . . ?
C101 N101 C102 108.0(2) . . ?
C101 N101 B2 125.8(2) . . ?
C102 N101 B2 126.1(2) . . ?
C101 N102 C103 108.0(2) . . ?
C101 N102 C104 127.0(2) . . ?
C103 N102 C104 125.0(2) . . ?
C108 N103 C109 107.5(2) . . ?
C108 N103 B2 123.8(2) . . ?
C109 N103 B2 128.3(2) . . ?
C108 N104 C110 107.7(2) . . ?
C108 N104 C111 128.1(3) . . ?
C110 N104 C111 124.2(3) . . ?
C115 N105 C116 107.9(2) . . ?
C115 N105 B2 133.8(2) . . ?
C116 N105 B2 117.9(2) . . ?
C115 N106 C117 108.4(2) . . ?
C115 N106 C118 127.8(3) . . ?
C117 N106 C118 123.8(3) . . ?
N1 C1 N2 107.0(2) . . ?
N1 C1 S1 124.9(2) . . ?
N2 C1 S1 128.0(2) . . ?
C3 C2 N1 108.9(3) . . ?
C2 C3 N2 108.3(3) . . ?
N2 C4 C6 110.0(2) . . ?
N2 C4 C7 108.3(2) . . ?
C6 C4 C7 112.5(3) . . ?
N2 C4 C5 108.6(3) . . ?
C6 C4 C5 108.2(3) . . ?
C7 C4 C5 109.2(3) . . ?
N3 C8 N4 108.3(2) . . ?
N3 C8 S2 124.9(2) . . ?
N4 C8 S2 126.7(2) . . ?
C10 C9 N3 108.8(3) . . ?
C9 C10 N4 107.5(3) . . ?
N4 C11 C12 108.7(3) . . ?
N4 C11 C14 109.3(3) . . ?
C12 C11 C14 112.4(3) . . ?
N4 C11 C13 108.8(2) . . ?
C12 C11 C13 108.9(3) . . ?
C14 C11 C13 108.6(3) . . ?
N5 C15 N6 108.0(2) . . ?
N5 C15 S3 125.6(2) . . ?
N6 C15 S3 126.4(2) . . ?
C17 C16 N5 108.6(3) . . ?
C16 C17 N6 107.8(3) . . ?
N6 C18 C21 107.9(3) . . ?
N6 C18 C19 108.7(3) . . ?
C21 C18 C19 109.0(3) . . ?
N6 C18 C20 110.2(3) . . ?
C21 C18 C20 112.8(3) . . ?
C19 C18 C20 108.1(3) . . ?
N101 C101 N102 107.9(2) . . ?
N101 C101 S4 125.8(2) . . ?
N102 C101 S4 126.2(2) . . ?
C103 C102 N101 108.6(3) . . ?
C102 C103 N102 107.5(3) . . ?
N102 C104 C106 109.5(2) . . ?
N102 C104 C107 108.6(2) . . ?
C106 C104 C107 112.5(3) . . ?
N102 C104 C105 108.6(2) . . ?
C106 C104 C105 109.0(3) . . ?
C107 C104 C105 108.5(3) . . ?
N103 C108 N104 108.1(3) . . ?
N103 C108 S5 125.6(2) . . ?
N104 C108 S5 126.2(2) . . ?
C110 C109 N103 108.4(3) . . ?
C109 C110 N104 108.4(3) . . ?
N104 C111 C112 109.9(3) . . ?
N104 C111 C113 108.2(3) . . ?
C112 C111 C113 111.9(3) . . ?
N104 C111 C114 108.4(3) . . ?
C112 C111 C114 109.1(3) . . ?
C113 C111 C114 109.3(3) . . ?
N105 C115 N106 107.1(2) . . ?
N105 C115 S6 125.6(2) . . ?
N106 C115 S6 127.3(2) . . ?
C117 C116 N105 108.8(3) . . ?
C116 C117 N106 107.8(3) . . ?
N106 C118 C121 108.9(3) . . ?
N106 C118 C119 109.0(3) . . ?
C121 C118 C119 107.5(3) . . ?
N106 C118 C120 108.4(3) . . ?
C121 C118 C120 113.5(3) . . ?
C119 C118 C120 109.4(3) . . ?
Cl2A C43 Cl2 29.4(4) . . ?
Cl2A C43 Cl1 111.2(4) . . ?
Cl2 C43 Cl1 111.9(2) . . ?
Cl4 C44 Cl3 102.5(5) . . ?
Cl5 C45 Cl5 111.2(3) 2 . ?
Cl7 C46 Cl7 115.6(8) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S4 2.3563(8) . ?
Zn1 S2 2.3724(9) . ?
Zn1 S5 2.3839(9) . ?
Zn1 S3 2.4127(9) . ?
S1 C1 1.701(3) . ?
S2 C8 1.731(3) . ?
S3 C15 1.721(3) . ?
S4 C101 1.728(3) . ?
S5 C108 1.721(3) . ?
S6 C115 1.711(3) . ?
B1 N1 1.546(4) . ?
B1 N5 1.550(4) . ?
B1 N3 1.554(4) . ?
B2 N103 1.542(4) . ?
B2 N105 1.551(4) . ?
B2 N101 1.554(4) . ?
N1 C1 1.370(4) . ?
N1 C2 1.392(4) . ?
N2 C1 1.377(4) . ?
N2 C3 1.388(4) . ?
N2 C4 1.507(4) . ?
N3 C8 1.353(4) . ?
N3 C9 1.392(4) . ?
N4 C8 1.359(4) . ?
N4 C10 1.392(4) . ?
N4 C11 1.511(4) . ?
N5 C15 1.355(4) . ?
N5 C16 1.377(4) . ?
N6 C15 1.368(4) . ?
N6 C17 1.394(4) . ?
N6 C18 1.502(4) . ?
N101 C101 1.355(3) . ?
N101 C102 1.381(4) . ?
N102 C101 1.362(3) . ?
N102 C103 1.390(4) . ?
N102 C104 1.511(4) . ?
N103 C108 1.360(4) . ?
N103 C109 1.387(4) . ?
N104 C108 1.364(4) . ?
N104 C110 1.381(4) . ?
N104 C111 1.509(4) . ?
N105 C115 1.370(4) . ?
N105 C116 1.381(4) . ?
N106 C115 1.371(4) . ?
N106 C117 1.383(4) . ?
N106 C118 1.502(4) . ?
C2 C3 1.321(4) . ?
C4 C6 1.529(4) . ?
C4 C7 1.532(4) . ?
C4 C5 1.533(4) . ?
C9 C10 1.332(4) . ?
C11 C12 1.522(5) . ?
C11 C14 1.527(4) . ?
C11 C13 1.531(4) . ?
C16 C17 1.338(5) . ?
C18 C21 1.522(5) . ?
C18 C19 1.526(5) . ?
C18 C20 1.531(5) . ?
C102 C103 1.338(4) . ?
C104 C106 1.523(4) . ?
C104 C107 1.524(4) . ?
C104 C105 1.530(4) . ?
C109 C110 1.332(4) . ?
C111 C112 1.522(5) . ?
C111 C113 1.526(4) . ?
C111 C114 1.526(5) . ?
C116 C117 1.339(4) . ?
C118 C121 1.517(4) . ?
C118 C119 1.529(5) . ?
C118 C120 1.529(5) . ?
C43 Cl2A 1.684(9) . ?
C43 Cl2 1.748(4) . ?
C43 Cl1 1.770(4) . ?
C44 Cl4 1.608(7) . ?
C44 Cl3 2.055(11) . ?
C45 Cl5 1.767(3) 2 ?
C45 Cl5 1.767(3) . ?
C46 Cl7 1.642(7) . ?
C46 Cl7 1.642(7) 2 ?
